GENERAL INFO

Title: 000256822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -508.079849316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1813 1.7320 0.3071 2.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5366 -86.4056 -79.1498 -4.2572 -0.1826 -1.8027

JOB |

Energies

Energy Value Units
SCF Done: -508.079735371 Eh
Zero-point correction 0.328919 Eh
Thermal correction to Energy 0.345392 Eh
Thermal correction to Enthalpy 0.346336 Eh
Thermal correction to Gibbs Free Energy 0.284853 Eh
Sum of electronic and zero-point Energies -507.750816 Eh
Sum of electronic and thermal Energies -507.734343 Eh
Sum of electronic and thermal Enthalpies -507.733399 Eh
Sum of electronic and thermal Free Energies -507.794882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0050 1.8409 0.3030 2.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7759 -87.1891 -79.1158 -3.3000 0.0492 -1.7121

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